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All results from a given calculation for BeCO3 (Beryllium Carbonate)

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-278.339349
Energy at 298.15K-278.340484
HF Energy-278.101809
Nuclear repulsion energy137.409764
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1929 1929 356.01      
2 A1 1123 1123 120.60      
3 A1 861 861 141.00      
4 A1 739 739 79.60      
5 B1 779 779 36.58      
6 B1 298 298 71.42      
7 B2 1233 1233 383.86      
8 B2 729 729 75.53      
9 B2 568 568 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 4128.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4128.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G**
ABC
0.42633 0.25091 0.15795

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
O2 0.000 0.000 1.529
Be3 0.000 0.000 -1.484
O4 0.000 1.112 -0.519
O5 0.000 -1.112 -0.519

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19371.81901.40241.4024
O21.19373.01282.33082.3308
Be31.81903.01281.47161.4716
O41.40242.33081.47162.2236
O51.40242.33081.47162.2236

picture of Beryllium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 Be3 78.489 C1 O5 Be3 78.489
O2 C1 O4 127.556 O2 C1 O5 127.556
O4 C1 O5 104.888 O4 Be3 O5 98.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability